GENERAL INFO

Title: 000055159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1243.26560067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4701 0.6962 3.6980 3.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3281 -146.1673 -147.0498 -9.2901 2.8766 21.4188

JOB |

Energies

Energy Value Units
SCF Done: -1243.26560611 Eh
Zero-point correction 0.398380 Eh
Thermal correction to Energy 0.424787 Eh
Thermal correction to Enthalpy 0.425731 Eh
Thermal correction to Gibbs Free Energy 0.337920 Eh
Sum of electronic and zero-point Energies -1242.867226 Eh
Sum of electronic and thermal Energies -1242.840819 Eh
Sum of electronic and thermal Enthalpies -1242.839875 Eh
Sum of electronic and thermal Free Energies -1242.927686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5330 -0.5812 3.4192 3.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3713 -147.6313 -146.7677 -15.2914 5.0291 -17.5769

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